Molecular mechanics (MM3) parameterization of hydroxylamine and methyl derivatives | Zendy

Liang Guyan | Zendy; Bowen J. Phillip | Zendy; Bentley James A. | Zendy

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Molecular mechanics (MM3) parameterization of hydroxylamine and methyl derivatives

Author(s) -

Liang Guyan,

Bowen J. Phillip,

Bentley James A.

Publication year - 1994

Publication title -

journal of computational chemistry

Language(s) - English

Resource type - Journals

SCImago Journal Rank - 0.907

H-Index - 188

eISSN - 1096-987X

pISSN - 0192-8651

DOI - 10.1002/jcc.540150808

Subject(s) - molecular mechanics , bond length , molecule , molecular geometry , computational chemistry , moiety , chemistry , ab initio , hydroxylamine , infrared spectroscopy , basis set , stereochemistry , organic chemistry

Based on results of electron diffraction, gas phase infrared spectroscopy (IR), and MP2/6‐31 + G* ab initio calculations, a set of molecular mechanics (MM3) parameters was developed for molecules containing the N( sp 3 )—O( sp 3 ) moiety. Using this set of parameters, MM3 is able to reproduce structures (bond lengths and bond angles) and vibrational spectra satisfactorily. © 1994 by John Wiley & Sons, Inc.

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